main_MD> Reading input file read_input> Process type: quenching read_input> Input for metadynamics has been read read_input> Metadynamics has not been chosen. read_input> Reading initial positions fromtoQuench_21.xyz read_input> Finish reading initial positions read_input> Validating positions read_input> Initializing random number generator read_input> Checking program read_rgl> START READING FILE ../pot.pot read_rgl>> END READING FILE ../pot.pot READ_RGL>> atomic speciesAgAg imet1 4 imet2 4 READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999 read_rgl> PARAMETERS SELECTION FOR IMET1 :: Ag 4 ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999 p :: 10.850000000000000 q :: 3.1800000000000002 ATOMIC RADIUS :: 1.4450000999999999 choice_pot> values: frac = 0.12062503764379931 arete = 4.0870774781009569 choice_pot> mass is== 108.00000000000000 for elem1= read_input> ntipo1 = 21 ntipo2 = 0 read_input> Finish reading input main_MD> Allocating global variables main_MD> Number of outputs that will be created: 50 main_MD> Size of nv and nvoiz: 21 2100 main_MD> Size of nv and nvoiz: 21 2100 main_MD> Number of time-steps (npas) = 50000 main_MD> Number of CVs (num_cv) = 1 main_MD> Max allowed number of atoms = 2900 main_MD> Max number of atoms = 21 main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance main_MD> collvar_wanted = F main_MD> INPUT AND POTENTIAL FILE READING IS DONE main_MD> THERMALIZATION IS STARTING init> -4.5155865300007203E-002 -0.17788185545552335 -0.23909313781427852 initial drift of cluster / NP1 for coalescence init> 0.40306827380034482 0.39314622453200354 0.23725579005591690 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8471768148725833E-003 preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084 preparo> END t=0 TIME STEP force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.34922 0.01165 -1.26195 force_rgl> df(natom) -0.52963 -2.26920 0.57721 preparo> THERMALIZATION PROCESS AT 295.71957245536026 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -49.029248327370055 0.78621115287686238 -49.815459480246915 3.9178089581821420E-004 preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE main_MD> Time-loop is starting for quenching main_MD> Now the computation of EXECUTION TIME starts force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.38540 0.77247 1.27344 force_rgl> df(natom) -0.26404 -1.44279 2.09955 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -49.0310706 -49.9729554 0.9418848 -49.0302500 1.6974 371.5939 10.0000 -49.0299948 -49.9548003 0.9248055 -49.0302973 1.6974 365.2834 15.0000 -49.0300101 -49.9112920 0.8812820 -49.0303471 1.6973 366.9800 20.0000 -49.0308086 -50.0043132 0.9735046 -49.0302962 1.6974 360.7066 25.0000 -49.0311628 -50.2089653 1.1778026 -49.0303198 1.6974 363.5119 30.0000 -49.0311513 -50.2702131 1.2390618 -49.0303215 1.6974 362.0527 35.0000 -49.0294571 -50.0311168 1.0016597 -49.0302711 1.6974 366.6100 40.0000 -49.0303990 -50.0739190 1.0435200 -49.0303456 1.6973 369.9104 45.0000 -49.0303976 -50.0802567 1.0498591 -49.0302748 1.6974 361.8129 50.0000 -49.0295442 -49.9745871 0.9450429 -49.0303289 1.6974 371.4796 55.0000 -50.9757249 -50.9757249 0.0000000 -50.9528188 1.4448 3.8501 60.0000 -50.9757249 -50.9757249 0.0000000 -50.9757249 1.4418 0.0000 60.000000000000000 QUENCHING END FOR TPAR